First principle calculation laves phase fe2nb

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August undefined, 2024

WebJun 7, 2024 · In this paper, first principles theoretical calculationswere carried out to investigate the structure, elastic and thermal properties of the Fe 2Mo compound. The … WebThe AB 2 Laves phases have been widely studied over the past several decades because of their high melting temperatures and superior high-temperature strength. 1 – 8) There are three major types of Laves phases, the cubic MgCu 2 type C15 phase, the hexagonal MgZn 2 type C14 phase and the dihexagonal MgNi 2 type C36 phase.

First-principles phonon calculations of thermal expansion …

WebMay 1, 2009 · Moriya et al. 16 showed by first-principles calculations that the crystal-field parameter, A 2 0 , at the Nd ion has a negative value when the Nd ion in the (001) plane … WebFeb 26, 2011 · The ε single phase region exists in the range of 27.5 to 35.5 at.%. Nb in the Fe-Nb binary system, and it extends toward the equi-niobium concentration direction up … therabreath coupons printable

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WebThe Fe-rich corner of the Fe-Nb-Zr phase diagram was studied at 1000°C by using synchrotron x-ray powder diffraction (SXPD) technique and quantitative electron probe microanalysis (EPMA). The MgCu2 (C15) and MgZn2 (C14) structures corresponding to Fe2Zr and Fe2Nb Laves phases were observed in the Fe2Zr- Fe2Nb pseudo-binary … Web(i) testing the validity of the quasi-harmonic Debye model using the total energy and molar volume set obtained with the (PP) method and making it suitable for a large number of http://www.mmm.psu.edu/MMantina2008_PRL_First-principlescalculation.pdf therabox uk

Phase Equilibria and Lattice Parameters of Fe2Nb Laves …

WebSep 3, 2024 · The present study aims to assess the potential of the intermetallic Laves phase (Fe 2 Nb) on the mechanical properties of newly developed aluminium-alloyed light-weight forging steels for automotive powertrain applications. WebOct 20, 2014 · Fig. 1 is the equilibrium phase diagram of Fe–20Cr–30Ni–2Nb (at%) heat resistant steel calculated by Thermal-Calc software. Fig. 1 shows that typical phases are γ (austenite) and Ni 3 Nb in Fe–20Cr–30Ni–2Nb (at%) alloy at 800 °C. The equilibrium mole fraction of γ phase is about 90% and that of Ni 3 Nb is nearly 10%. signmee businessWebFirst-principles calculations The calculations were carried out using the FP-LAPW method, as implemented in the WIEN2k code [25]. The exchange–correlation interaction was treated using the generalized gradient approximation (GGA) by Perdew, Burke, and Ernzerhof (PBE) potential [26]. therabox unboxing november 2022

"WebJul 5, 2016 · By definition, the term “first-principles” represents a philosophy that the prediction is to be based on a basic, fundamental proposition or assumption that cannot be deduced from any other proposition or assumption. " - First principle calculation laves phase fe2nb

First principle calculation laves phase fe2nb

First-principles calculations and thermodynamic modeling of the …

Webmechanism of C14 Laves phase in the bcc Fe matrix. The precipitation behavior of C14 Laves phase in the Fe matrix was characterized for Fe-20Cr-0.5Nb-xMo (x=0-2) alloys annealed at 1073 K for 0.5–168 hours after cold rolling of the 70% reduction rate in thickness. C14 Laves phase starts to precipitate within 0.5 hour not WebUnit cell of μ phase with W 6 Fe 7 structure projected along c-axis. Topologically close pack ( TCP) phases, also known as Frank-Kasper (FK) phases, are one of the largest groups of intermetallic compounds, known for their complex crystallographic structure and physical properties. Owing to their combination of periodic and aperiodic structure ...

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WebDec 22, 2024 · First principles calculations of the stability of high-pressure phases in the systems He-Ne and Ar-He confirm the existence of the NeHe 2 Laves phase with C14 … Web2Nb is 1.630, and it increases close to the cubic symmetry value (1.633) in Fe- rich phase. The value drops sharply to 1.625 by 16 at.% Ni in solution, although it remains almost …

WebThe melting temperatures of the pure metals as well L M dFe + Fe2Nb was determined as 8.2 ± 0.7 at.% (the as the temperature of the c/d transformation in pure Fe are compositions of all phases at the invariant reactions are given taken from [2002Oka]. In addition, EPMA [1991Zel, in Table 3). WebOct 20, 2014 · The strengthening effect of Fe 2 Nb Laves phase depends on the area fraction of Laves phase on grain boundaries. Higher area fractions lead to better creep …

WebFeb 22, 2024 · Phase equilibria in Fe-Ni-Nb ternary system at elevated temperatures have been examined, in order to identify the two-phase region of γ-Fe (austenite) Phase … WebNov 22, 2024 · For nonstoichiometric Laves phase compounds Hf0.87Ta0.13Fe2+x, the deviation from stoichiometry (Hf0.87Ta0.13Fe2) on the Fe-rich side suppresses the NTE and extends its corresponding temperature range. ... the CTE can be further tuned by introducing an extra α-Fe phase to achieve a low CTE (e.g., 3.3 ppm/K for x = 1.0) with …

WebDec 19, 2024 · The first-principles and interface geometry theory can characterize the atomic structure, calculate the energy of the metal-oxide system, acquire the work of …

sign meadows tempe azWebAug 7, 2024 · The creep strength of these alloys at 973 K (700 °C) was found to be comparable with traditional 9 pct Cr ferritic–martensitic steels. A few FCA alloys with general composition of Fe-30Cr-3Al-.2Si-xNb (x = 0, 1, or 2) with a ferrite matrix and Fe2Nb-type Laves precipitates were prepared. signmax sportswearWeb2Nb is 1.630, and it increases close to the cubic symmetry value (1.633) in Fe- rich phase. The value drops sharply to 1.625 by 16 at.% Ni in solution, although it remains almost unchanged with further Ni addition. In considering the Laves phase as a strengthener for austenitic heat-resistant steels, the c/a sign maternity magazine freeWebMar 1, 2009 · In any these four ternary systems, the Fe 2 Nb Laves phase region largely extends along the equi-Nb concentration direction; for Mn complete solid solubility exists, and the solubility of Cr and Co in Fe 2 Nb is more than 50 at.% and that of Ni is 44 at.%. Thus, at least two thirds of all Fe sublattices in Fe 2 Nb are occupied by M in all cases. therabreath commercial actorWebOct 1, 2006 · L1(0)-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster … therabreath.com couponWebNov 8, 2016 · A pressure-induced phase transition of Mg2Sr intermetallics from the low-pressure C14-type phase to an orthorhombic phase (space group Cmcm, Z = 4) at a high pressure of 21.0 GPa was firstly predicted using first-principles calculations combined with unbiased swarm structure searching techniques. The phase transition was identified … sign material suppliers mnWebApr 15, 2024 · In our work, we present a systematic first-principles study of the formation enthalpies, electronic structures, magnetic properties and elastic properties of Fe2 Nb and Ni 2 Nb with C14, C15 and C36 structures. We also investigate the effects of the … therabreath commercial actress